Journal Article

FZJ-2021-03496

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

Parrinello, M. (Corresponding author) ; Rizzi, A.FZJ* ; Carloni, P. (Corresponding author)FZJ*

2021
ACS Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/29211  doi:10.1021/acs.jpclett.1c02135

Abstract: We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential. The convergence is accelerated by a mapping function that increases the overlap between the target and the reference distributions. Building on recent work, we show that this map can be learned with a normalizing flow neural network, without requiring simulations with the expensive target potential but only a small number of single-point calculations, and, crucially, avoiding the systematic error that was found previously. We validate the method by numerically evaluating the free energy difference in a system with a double-well potential and by describing the free energy landscape of a simple chemical reaction in the gas phase.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)
2. DFG project 291198853 - FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - (291198853)

Appears in the scientific report 2021

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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